Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C6H10BrNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2
SMILES	BrN1CCCCCC1=O
InChI Key	GJNCXCPHNRATIQ-UHFFFAOYSA-N
Exact Mass	192.054 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GJNCXCPHNRATIQ-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/GJNCXCPHNRATIQ-UHFFFAOYSA-N/CHMO0000604
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:29:20.287866
MetadataModified	2024-09-23T09:23:21.974724
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 298.0 K PULPROG : hsqcedetgpsisp2.3 number of scans : 4 scans title : Nov20-2023 date : 20231121 starting time : 2.01 h instrument : Avance NEO label : KT-480 id : 284221 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
MCULE-9229859393	Mcule
ZINC000005184883	ZINC
J216.080C	Nikkaji
75541	PubChem
888508	eMolecules
SCHEMBL926389	SureChEMBL
14968621	PubChem: Thomson Pharma
2439-83-0	ACToR
The data in this table is sourced from UniChem at EBI.